ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate

C23H23NO4S2 — CID 41324904

IUPACethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CCSc1ccc(OC)cc1
InChIInChI=1S/C23H23NO4S2/c1-3-28-23(26)22-19(15-20(30-22)16-7-5-4-6-8-16)24-21(25)13-14-29-18-11-9-17(27-2)10-12-18/h4-12,15H,3,13-14H2,1-2H3,(H,24,25)
InChIKeyARGZMMNSIPUMOM-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.72
Rot. Bonds9

About ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate

ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate (PubChem CID 41324904) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate
PubChem CID41324904
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Nameethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CCSc1ccc(OC)cc1
InChIInChI=1S/C23H23NO4S2/c1-3-28-23(26)22-19(15-20(30-22)16-7-5-4-6-8-16)24-21(25)13-14-29-18-11-9-17(27-2)10-12-18/h4-12,15H,3,13-14H2,1-2H3,(H,24,25)
InChIKeyARGZMMNSIPUMOM-UHFFFAOYSA-N
XLogP5.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 3-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 41139431
ethyl 3-[(4-ethylsulfanylbenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 41044376
3-(4-methoxyphenyl)sulfanyl-N-(5-methyl-2-phenylphenyl)propanamide
CID 166336071
methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2120556
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103912
ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 135703502
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941
ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16530589
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate (CID 41324904) is ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CCSc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate?
The InChIKey is ARGZMMNSIPUMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-3-28-23(26)22-19(15-20(30-22)16-7-5-4-6-8-16)24-21(25)13-14-29-18-11-9-17(27-2)10-12-18/h4-12,15H,3,13-14H2,1-2H3,(H,24,25).
What are the key properties of ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 41324904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).